2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one

C16H14N2O — CID 63254739

IUPAC2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1c1cccc(CN)c1
InChIInChI=1S/C16H14N2O/c1-11-14-7-2-3-8-15(14)16(19)18(11)13-6-4-5-12(9-13)10-17/h2-9H,1,10,17H2
InChIKeyZOXMDLMHXLVLAP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.78
Rot. Bonds2

About 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one

2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one (PubChem CID 63254739) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one
PubChem CID63254739
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1c1cccc(CN)c1
InChIInChI=1S/C16H14N2O/c1-11-14-7-2-3-8-15(14)16(19)18(11)13-6-4-5-12(9-13)10-17/h2-9H,1,10,17H2
InChIKeyZOXMDLMHXLVLAP-UHFFFAOYSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one (CID 63254739) is 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1c1cccc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one?
The InChIKey is ZOXMDLMHXLVLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-11-14-7-2-3-8-15(14)16(19)18(11)13-6-4-5-12(9-13)10-17/h2-9H,1,10,17H2.
What are the key properties of 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one?
2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 63254739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).